A1I9T
Summary
| Name: | Ibezapolstat |
| Synonyms: | 2-[(3,4-dichlorophenyl)methylamino]-7-(2-morpholin-4-ylethyl)-1~{H}-purin-6-one |
| Formula: | C18 H20 Cl2 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 423.296 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[(3,4-dichlorophenyl)methylamino]-7-(2-morpholin-4-ylethyl)-1~{H}-purin-6-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C18H20Cl2N6O2/c19-13-2-1-12(9-14(13)20)10-21-18-23-16-15(17(27)24-18)26(11-22-16)4-3-25-5-7-28-8-6-25/h1-2,9,11H,3-8,10H2,(H2,21,23,24,27) |
| InChIKey | InChI | 1.06 | DEGSGBKTODESHH-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1ccc(CNC2=Nc3ncn(CCN4CCOCC4)c3C(=O)N2)cc1Cl |
| SMILES | CACTVS | 3.385 | Clc1ccc(CNC2=Nc3ncn(CCN4CCOCC4)c3C(=O)N2)cc1Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1CNC2=Nc3c(n(cn3)CCN4CCOCC4)C(=O)N2)Cl)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1CNC2=Nc3c(n(cn3)CCN4CCOCC4)C(=O)N2)Cl)Cl |
